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Information card for entry 7112503
Preview
| Coordinates | 7112503.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 6,7-dimethoxy-1-methyl-1,4-dihydroindeno[1,2-<i>c</i>]pyrazol-4-amine dihydrochloride |
|---|---|
| Formula | C13 H21 Cl2 N3 O4 |
| Calculated formula | C13 H21 Cl2 N3 O4 |
| SMILES | [Cl-].c12c3c(c[nH+]n3C)C(c2cc(c(c1)OC)OC)[NH3+].[Cl-].O.O |
| Title of publication | Design, synthesis and biological evaluation of novel indano- and thiaindano-pyrazoles with potential interest for Alzheimer's disease |
| Authors of publication | Genest, David; Rochais, Christophe; Lecoutey, Cédric; Oliveira Santos, Jana Sopkova-de; Ballandonne, Céline; Butt-Gueulle, Sabrina; Legay, Remi; Since, Marc; Dallemagne, Patrick |
| Journal of publication | MedChemComm |
| Year of publication | 2013 |
| Journal volume | 4 |
| Journal issue | 6 |
| Pages of publication | 925 |
| a | 7.2598 ± 0.0002 Å |
| b | 10.0853 ± 0.0003 Å |
| c | 12.2011 ± 0.0003 Å |
| α | 101.01 ± 0.001° |
| β | 93.643 ± 0.002° |
| γ | 100.482 ± 0.001° |
| Cell volume | 857.77 ± 0.04 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0647 |
| Residual factor for significantly intense reflections | 0.0422 |
| Weighted residual factors for significantly intense reflections | 0.1214 |
| Weighted residual factors for all reflections included in the refinement | 0.1372 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.016 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180239 (current) | 2016-03-26 | cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/25. |
7112503.cif |
| 171772 | 2015-12-31 | cif/ (antanas@kurmis) Removing surrounding qoutes ("'") from the _chemical_name_common tag values in multiple entries. |
7112503.cif |
| 110362 | 2014-04-18 | cif/ Adding structures of 7112503, 7112504 via cif-deposit CGI script. |
7112503.cif |
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Users of the data should acknowledge the original authors of the
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